CID 16133928

Euphorbin h

Structural Information

Molecular Formula
C68H50O44
SMILES
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)OC6=C(C(=C(C=C6C(=O)OC7C(C(C8C(O7)COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-55-34(13-103-62(97)17-7-28(75)42(82)48(88)35(17)36-18(64(99)107-55)8-29(76)43(83)49(36)89)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)52(92)54(21)104-32-11-20-38(51(91)46(32)86)37-19(9-30(77)44(84)50(37)90)65(100)108-56-47(87)33(12-102-63(20)98)105-67(53(56)93)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,47,53,55-58,67-93H,12-13H2
InChIKey
WDWBAQMVBNTSLS-UHFFFAOYSA-N
Compound name
[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[[6,7,8,11,12,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-13-yl]oxy]-3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1570.1675 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1571.1748 353.3
[M+Na]+ 1593.1567 367.3
[M-H]- 1569.1602 365.4
[M+NH4]+ 1588.2013 360.0
[M+K]+ 1609.1307 348.2
[M+H-H2O]+ 1553.1648 348.6
[M+HCOO]- 1615.1657 358.8
[M+CH3COO]- 1629.1814 358.9
[M+Na-2H]- 1591.1422 378.9
[M]+ 1570.1670 368.9
[M]- 1570.1680 368.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe